Information card for entry 2103235

Structure parameters

• Chemical name: Bis-(4-nitrobenzoato)-1,4,8,11-tetraazacyclotetradecanenickel(II)
• Formula: C24 H32 N6 Ni O8
• Calculated formula: C24 H32 N6 Ni O8
• SMILES: C1C[NH]2CCC[NH]3[Ni]42([NH]1CCC[NH]4CC3)(OC(=O)c1ccc(cc1)N(=O)=O)OC(=O)c1ccc(cc1)N(=O)=O
• Title of publication: [Ni(cyclam)(OCO<i>R</i>)~2~], a finite molecular complex: hydrogen-bonded supramolecular aggregation in one, two and three dimensions, and coordination polymers in one and two dimensions
• Authors of publication: Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: 78 - 93
• a: 12.8106 ± 0.0003 Å
• b: 8.4187 ± 0.0002 Å
• c: 12.8397 ± 0.0004 Å
• α: 90°
• β: 114.254 ± 0.001°
• γ: 90°
• Cell volume: 1262.51 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes